GENERAL INFO

Title: 000004725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -888.362306218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8871 5.4174 2.3210 13.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6640 -100.5351 -99.6968 -24.6328 -8.3430 -0.7463

JOB |

Energies

Energy Value Units
SCF Done: -888.362308355 Eh
Zero-point correction 0.259038 Eh
Thermal correction to Energy 0.277698 Eh
Thermal correction to Enthalpy 0.278643 Eh
Thermal correction to Gibbs Free Energy 0.209079 Eh
Sum of electronic and zero-point Energies -888.103271 Eh
Sum of electronic and thermal Energies -888.084610 Eh
Sum of electronic and thermal Enthalpies -888.083666 Eh
Sum of electronic and thermal Free Energies -888.153229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8423 5.6902 -1.8492 13.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8328 -101.9582 -99.4089 27.7951 -6.4032 0.5444

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